May 2026· Journal of Chemical Physics· Vol 165 3· 3 citations· 267 references
MedicinePhysics
TL;DR
A comparative analysis of the stability achieved across these methods is presented, with the aim of equipping both newcomers and experts with an intuitive and comprehensive understanding of the field's current state and the opportunities it presents.
Abstract
Ultrastable glasses, amorphous solids with exceptionally low-energy states and enhanced kinetic, thermodynamic, and mechanical stability, have long been a subject of intense experimental interest. Over the past decade, their computational realization has emerged as a major goal in condensed matter physics, as numerical methods can exploit unphysical moves to access deeply supercooled and nonequilibrium glassy states far beyond the reach of conventional cooling protocols, thereby providing key insights into the nature of the glass transition and amorphous states and enabling the design of mechanically robust glassy materials. In this review, we outline the key steps underlying the most effective algorithms developed across the field. For each approach, we discuss its efficiency, limitations, and physical interpretation. We finally present a comparative analysis of the stability achieved across these methods, with the aim of equipping both newcomers and experts with an intuitive and comprehensive understanding of the field's current state and the opportunities it presents.
Did you know that the strongest known engineering alloy is a metallic glass? This and many other world records have emerged along the success story of amorphous metals. With their unique structural and functional properties, and arising from a vast structural design space, metallic glasses are the amorphous counterpart to the high-entropy alloys paradigm. Sixty years after their discovery, metallic glasses have matured to industrial applications, but our structural understanding remains far behind. Presently, the advent of novel structural and dynamical probing methods, combined with new theoretical and modeling approaches, allow for the first time a one-to-one mapping of structure and structural dynamics. These developments emphasize medium-range order, extended network formation, and distinct structural partitioning in long-sought depth and detail for atomically disordered solids. Such a new view on metallic-glass microstructure and dynamics bears the promise of unifying numerous macroscopically observed phenomena, including negative creep, enthalpy recovery, stress-driven rejuvenation, and many more. This issue of MRS Bulletin aims at highlighting these advances, their promise to predictively understand macroscopic behavior, and to formulate reliable descriptors for structure and dynamics and for structure–property relationships of glassy materials. Metallic glasses are outstanding metallic alloys that combine the best properties from glassy solids and crystalline engineering alloys. This article introduces the current state-of-the-art and projects the future of structure and dynamics research of metallic glasses. As an overview article, it sets the stage for a series of subsequent focused contributions in this special issue Metallic glasses are outstanding metallic alloys that combine the best properties from glassy solids and crystalline engineering alloys. This article introduces the current state-of-the-art and projects the future of structure and dynamics research of metallic glasses. As an overview article, it sets the stage for a series of subsequent focused contributions in this special issue
Zentropy theory has emerged as a multiscale thermodynamic framework that bridges quantum mechanics, statistical mechanics, and macroscopic materials behavior by embedding internal degrees of freedom within configurational ensembles. This review summarizes its theoretical foundations, representative applications, current limitations, and future directions. By incorporating intrinsic configurational entropy and free-energy-based statistical weighting, zentropy theory enables improved descriptions of phase stability, thermal expansion, and phase transitions in materials such as ferroelectrics, magnetic systems, high-entropy materials, and superconductors. Recent extensions also connect zentropy with artificial intelligence through data-driven thermodynamic modeling. Despite these advances, several challenges remain, including the ambiguity of configurational coarse-graining, strong cross-degree-of-freedom coupling, propagation of density functional theory errors, and limited applicability to delocalized or non-crystalline states. Future progress will require theoretical advances, including non-ergodic extensions, rigorous mathematical treatment of recursive multiscale entropy, and improved descriptions of low-temperature quantum effects. These efforts should be complemented by standardized software workflows, machine learning integration, and robust uncertainty quantification. Addressing these bottlenecks will help to further develop zentropy theory as a critically assessed framework for multiscale thermodynamic modeling and materials design.
Shucheng Xing, Jian Zhou, Zhimei Sun· AI Materials· 0 citations
Low-dimensional materials exhibit extraordinary properties that make them promising candidates for advanced technologies. Although they have been investigated extensively, most of the research has focused on layered two-dimensional materials. Here, inspired by recent advances in atomically thin metallenes, we further reduce dimensionality and use density-functional theory simulations to study the geometry, energetics, elasticity, and electronic structure of 40 non-magnetic one-dimensional (1D) atomic chains of elemental metals. We find that nearly all chains have a buckled ground state, nine chains are distorted, and three chains—Cd, Hg, and Sr—are semiconducting with an electronic gap. We also find that transition metals retain a substantial fraction of their three-dimensional bulk cohesive energy even in 1D chains. We assessed chains’ dynamical stabilities by molecular dynamics simulations and found that 26 of them are thermodynamically stable at 100 K. Finally, we performed chain pulling simulations to investigate the straightening dynamics of selected stable chains. Given that experimental techniques have recently reached the 1D-chain limit, our systematic study provides a foundation and timely guide to accelerating synthesis and characterization of these materials.
Mohammad Bagheri, Kameyab Raza Abidi, S. S. Sahoo et al.· Journal of Physics: Condense...· 0 citations
Glassy materials undergo physical aging, changing their physical properties as they approach thermodynamic equilibrium. When confined in nanopores, glass-forming systems exhibit peculiar behavior, including out-of-equilibrium phenomena observed on a molecular time scale much faster than in the bulk. This occurs during rapid cooling, when the fraction of molecules located near the confining walls becomes kinetically frozen at the experimental time scale. As a result, the α-relaxation of the core fraction becomes faster than the equilibrium bulk liquid at the same temperature. Upon prolonged annealing, confinement-induced changes in the glass transition dynamics can be progressively eliminated, and the α-relaxation time recovers its bulk value. Recently, it has been demonstrated that a “material time” conceptthe idea that structural recovery is governed by an internal clock whose rate changes as the system agescan capture the out-of-equilibrium response of nanoscale confined glasses. Here, we test this framework for a model van der Waals liquid, 5-ring polyphenyl ether (5PPE), confined within self-ordered nanoporous alumina templates of straight cylindrical nanochannels. We show that the equilibration kinetics can be successfully predicted for pores of different sizes and various thermal protocols. Our results provide new experimental evidence that the single-parameter aging concept remains valid not only for macroscopic glasses but also for nanoscale-confined glass-forming liquids.
Zuzanna Pytlik, Gopika Mohandas, Karolina Skrzydelska et al.· Journal of Physical Chemistr...· 0 citations
Recent decades have witnessed substantial progress in understanding relaxation dynamics of metallic glasses (MGs), marked by the discovery of multiple intrinsic dynamic modes and their correlation with properties. These advances have deepened microscopic insight into the nature of glasses and opened new avenues for addressing challenges in MGs design and property modulation. In this MRS Bulletin contribution, we summarize the dynamic modes in MGs, including structural α relaxation, slow β relaxation, nearly constant loss, fast β′ relaxation, γ relaxation, liquid-like fast dynamic mode, surface dynamic mode, vibrational excitations (boson peak and phonon-like modes), and ultraslow dynamic modes. We discuss their microscopic origins, with emphasis on the cooperative atomic motions that give rise to an emergent dynamic spatiotemporal ordering. We further highlight how these dynamic modes govern mechanical behavior, functional properties, stability and processing of MGs, demonstrating that the reliable dynamics–property relationship can help develop new MGs with tailored properties, analogous to structure–property relationships in crystalline materials. We also outline open questions regarding potential unified frameworks for these modes and the prospects for deliberately controlling dynamic modes to overcome property tradeoffs.
Rui Zhao, P. Luo, Hai-Yang Bai et al.· MRS bulletin· 0 citations
Recent years have seen substantial progress in elucidating the statistical physics of the vibrational properties of structural glasses. Although many real-world glasses relevant for science and technology are molecular, the majority of computational studies concerning the mechanical and vibrational properties of structural glasses employ simple atomistic glass-forming models. Thus, the effects of stiff molecular constraints on mechanical and vibrational glass physics remain largely unexplored. In this work, we directly compare the properties of a molecular computer glass with those of an atomistic model featuring the same inter-molecular interaction potential, and created using the same formation protocol. We find that the molecular glass features a higher degree of mechanical disorder, with larger mesoscopic correlation lengths, while at the same time it hosts a lower number of soft, quasilocalized vibrations per atom -- compared to the atomistic glass. We rationalize these differences by accounting for the reduction in the effective number of degrees of freedom induced by the stiff molecular constraints. We additionally find that nonlinear plastic modes --- that carry plastic deformation in driven glassy solids --- couple much more strongly to volumetric strains in the molecular glass. Future research directions are discussed.